1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine

C17H22F4N2O — CID 171279258

IUPAC1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFc1c([C@H](C2CCOCC2)N2CCNCC2)cccc1C(F)(F)F
InChIInChI=1S/C17H22F4N2O/c18-15-13(2-1-3-14(15)17(19,20)21)16(12-4-10-24-11-5-12)23-8-6-22-7-9-23/h1-3,12,16,22H,4-11H2/t16-/m0/s1
InChIKeyDOSBZZPALQZTAQ-INIZCTEOSA-N
MW346.37 g/mol
LogP3.22
Rot. Bonds3

About 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine

1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine (PubChem CID 171279258) has the molecular formula C17H22F4N2O and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
PubChem CID171279258
Molecular FormulaC17H22F4N2O
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Name1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
SMILESFc1c([C@H](C2CCOCC2)N2CCNCC2)cccc1C(F)(F)F
InChIInChI=1S/C17H22F4N2O/c18-15-13(2-1-3-14(15)17(19,20)21)16(12-4-10-24-11-5-12)23-8-6-22-7-9-23/h1-3,12,16,22H,4-11H2/t16-/m0/s1
InChIKeyDOSBZZPALQZTAQ-INIZCTEOSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280426
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280476
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171292729
1-[(1S)-2-cyclopropyl-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171165589
1-[(R)-cyclopropyl-(2,3-difluorophenyl)methyl]piperazine
CID 171289598
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
1-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
1-[(S)-[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171281259
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170943
1-[(S)-(2,2-difluoro-1,3-benzodioxol-4-yl)-(oxan-4-yl)methyl]piperazine
CID 171279284

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine (CID 171279258) is 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine is Fc1c([C@H](C2CCOCC2)N2CCNCC2)cccc1C(F)(F)F.
What is the InChIKey of 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
The InChIKey is DOSBZZPALQZTAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22F4N2O/c18-15-13(2-1-3-14(15)17(19,20)21)16(12-4-10-24-11-5-12)23-8-6-22-7-9-23/h1-3,12,16,22H,4-11H2/t16-/m0/s1.
What are the key properties of 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine?
1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine has a molecular weight of 346.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171279258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).